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lammps/examples/vashishta/SiO.1990.vashishta
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SiO.1990.vashishta
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# DATE: 2015-10-14 CONTRIBUTOR: Aidan Thompson, athomps@sandia.gov CITATION: P. Vashishta, R. K. Kalia, J. P. Rino, and I. Ebbsjo, Phys. Rev. B 41, 12197 (1990).
#
# Vashishta potential file for SiO2, P. Vashishta, R. K. Kalia, J. P. Rino, and I. Ebbsjo,
# Phys. Rev. B 41, 12197 (1990).
#
# These parameters, some inferred indirectly, give a good
# match to the energy-volume curve for alpha-quartz in Fig. 2 of the paper.
#
# These entries are in LAMMPS "metal" units:
# H = eV*Angstroms^eta; Zi, Zj = |e| (e = electronic charge);
# lambda1, lambda4, rc, r0, gamma = Angstroms;
# D = eV*Angstroms^4; W = eV*Angstroms^6; B = eV;
# other quantities are unitless
#
# element1 element2 element3
# H eta Zi Zj lambda1 D lambda4
# W rc B gamma r0 C cos(theta)
Si Si Si 0.82023 11 1.6 1.6 999 0.0 4.43
0.0 10.0 0.0 0.0 0.0 0.0 0.0
O O O 743.848 7 -0.8 -0.8 999 22.1179 4.43
0.0 10.0 0.0 0.0 0.0 0.0 0.0
O Si Si 163.859 9 -0.8 1.6 999 44.2357 4.43
0.0 10.0 20.146 1.0 2.60 0.0 -0.77714596
Si O O 163.859 9 1.6 -0.8 999 44.2357 4.43
0.0 10.0 5.0365 1.0 2.60 0.0 -0.333333333333
Si O Si 0.0 0.0 0.0 0.0 0.0 0.0 0.0
0.0 0.0 0.0 0.0 0.0 0.0 0.0
Si Si O 0.0 0.0 0.0 0.0 0.0 0.0 0.0
0.0 0.0 0.0 0.0 0.0 0.0 0.0
O Si O 0.0 0.0 0.0 0.0 0.0 0.0 0.0
0.0 0.0 0.0 0.0 0.0 0.0 0.0
O O Si 0.0 0.0 0.0 0.0 0.0 0.0 0.0
0.0 0.0 0.0 0.0 0.0 0.0 0.0
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